PubChemLite - Chembl3121636 (C34H36N6O5)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)NC(=O)C3(CCNCC3)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7)C=C1C(=O)O

InChI

InChI=1S/C34H36N6O5/c1-39-27-10-8-24(17-23(27)19-29(39)32(42)43)36-33(44)34(12-14-35-15-13-34)38-31(41)21-7-9-28-26(18-21)37-30(22-11-16-45-20-22)40(28)25-5-3-2-4-6-25/h7-11,16-20,25,35H,2-6,12-15H2,1H3,(H,36,44)(H,38,41)(H,42,43)

InChIKey

GQAUWTBPEIHMGL-UHFFFAOYSA-N

Compound name

5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	609.28198	228.9
[M+Na]+	631.26392	230.0
[M-H]-	607.26742	240.4
[M+NH4]+	626.30852	230.1
[M+K]+	647.23786	226.0
[M+H-H2O]+	591.27196	218.5
[M+HCOO]-	653.27290	237.6
[M+CH3COO]-	667.28855	232.7
[M+Na-2H]-	629.24937	223.2
[M]+	608.27415	225.7
[M]-	608.27525	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.28198

228.9

[M+Na]+

631.26392

230.0

[M-H]-

607.26742

240.4

[M+NH4]+

626.30852

230.1

[M+K]+

647.23786

226.0

[M+H-H2O]+

591.27196

218.5

[M+HCOO]-

653.27290

237.6

[M+CH3COO]-

667.28855

232.7

[M+Na-2H]-

629.24937

223.2

[M]+

608.27415

225.7

[M]-

608.27525

225.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl3121636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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